2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one

C27H29FN2O3S — CID 21284309

IUPAC2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(c2ccc(OCCCCNCCOc3ccccc3F)cc2)Sc2ccccc21
InChIInChI=1S/C27H29FN2O3S/c1-30-23-9-3-5-11-25(23)34-26(27(30)31)20-12-14-21(15-13-20)32-18-7-6-16-29-17-19-33-24-10-4-2-8-22(24)28/h2-5,8-15,26,29H,6-7,16-19H2,1H3
InChIKeyOFNYHARRBWWZBB-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.46
Rot. Bonds11

About 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one

2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one (PubChem CID 21284309) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one
PubChem CID21284309
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC Name2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one
SMILESCN1C(=O)C(c2ccc(OCCCCNCCOc3ccccc3F)cc2)Sc2ccccc21
InChIInChI=1S/C27H29FN2O3S/c1-30-23-9-3-5-11-25(23)34-26(27(30)31)20-12-14-21(15-13-20)32-18-7-6-16-29-17-19-33-24-10-4-2-8-22(24)28/h2-5,8-15,26,29H,6-7,16-19H2,1H3
InChIKeyOFNYHARRBWWZBB-UHFFFAOYSA-N
XLogP5.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(2-aminoethylamino)propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 139718962
2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride
CID 21284332
(2S)-2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethylamino]propoxy]-5-hydroxyphenyl]-4-methyl-1,4-benzothiazin-3-one
CID 101013501
N-[2-(2-fluorophenoxy)ethyl]butan-1-amine
CID 2262293
4-(2-fluorophenoxy)-N-propylbutan-1-amine
CID 62452469
2-[4-[2-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]ethoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;oxalic acid
CID 14098994
N-[3-(2-fluorophenoxy)propyl]butan-1-amine
CID 2251064
3-ethoxy-N-[2-(2-fluorophenoxy)ethyl]propan-1-amine
CID 60689845
5-(2-fluorophenoxy)-N-methylpentan-1-amine
CID 62453005
N-[2-(2-fluorophenoxy)ethyl]propan-1-amine
CID 28879092
N-[3-(2-fluorophenoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 17410958
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]ethanamine
CID 39362846

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one (CID 21284309) is 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one is CN1C(=O)C(c2ccc(OCCCCNCCOc3ccccc3F)cc2)Sc2ccccc21.
What is the InChIKey of 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is OFNYHARRBWWZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-30-23-9-3-5-11-25(23)34-26(27(30)31)20-12-14-21(15-13-20)32-18-7-6-16-29-17-19-33-24-10-4-2-8-22(24)28/h2-5,8-15,26,29H,6-7,16-19H2,1H3.
What are the key properties of 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one?
2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 480.61 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-fluorophenoxy)ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 21284309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).